4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one

C12H12ClN5O2S — CID 126816696

IUPAC4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one
SMILESNn1c(SCC2COC(=O)N2)nnc1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O2S/c13-9-4-2-1-3-8(9)10-16-17-11(18(10)14)21-6-7-5-20-12(19)15-7/h1-4,7H,5-6,14H2,(H,15,19)
InChIKeyUJMYOWOAWXPJEC-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.51
Rot. Bonds4

About 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one

4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one (PubChem CID 126816696) has the molecular formula C12H12ClN5O2S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one
PubChem CID126816696
Molecular FormulaC12H12ClN5O2S
Molecular Weight325.78 g/mol
Exact Mass325.04
IUPAC Name4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one
SMILESNn1c(SCC2COC(=O)N2)nnc1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O2S/c13-9-4-2-1-3-8(9)10-16-17-11(18(10)14)21-6-7-5-20-12(19)15-7/h1-4,7H,5-6,14H2,(H,15,19)
InChIKeyUJMYOWOAWXPJEC-UHFFFAOYSA-N
XLogP1.51
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one (CID 126816696) is 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one is Nn1c(SCC2COC(=O)N2)nnc1-c1ccccc1Cl.
What is the InChIKey of 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one?
The InChIKey is UJMYOWOAWXPJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2S/c13-9-4-2-1-3-8(9)10-16-17-11(18(10)14)21-6-7-5-20-12(19)15-7/h1-4,7H,5-6,14H2,(H,15,19).
What are the key properties of 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one?
4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one has a molecular weight of 325.78 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126816696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).